2-[3-(1H-imidazol-1-yl)propyl]-5-(1,2,3,4-tetrahydroisoquinolin-2-yl)-2,3-dihydropyridazin-3-one

• ChemBase编号: 458108
• 分子式: C19H21N5O
• 平均质量: 335.40294
• 单一同位素质量: 335.17461032
• SMILES: c1c(N2Cc3c(CC2)cccc3)cnn(c1=O)CCCn1cncc1
• Canonical SMILES: O=c1cc(cnn1CCCn1cncc1)N1CCc2c(C1)cccc2
• InChI: InChI=1S/C19H21N5O/c25-19-12-18(23-10-6-16-4-1-2-5-17(16)14-23)13-21-24(19)9-3-8-22-11-7-20-15-22/h1-2,4-5,7,11-13,15H,3,6,8-10,14H2
• InChIKey: UJLOTUXHGQRHFP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[3-(1H-imidazol-1-yl)propyl]-5-(1,2,3,4-tetrahydroisoquinolin-2-yl)-2,3-dihydropyridazin-3-one
• IUPAC传统名: 5-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[3-(imidazol-1-yl)propyl]pyridazin-3-one
• 别名: 5-(3,4-dihydroisoquinolin-2(1H)-yl)-2-[3-(1H-imidazol-1-yl)propyl]pyridazin-3(2H)-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.80073863
• LogD (pH = 7.4): 1.2649106
• Log P: 1.3335747
• 摩尔折射率: 99.2799 cm^3
• 极化性: 36.443012 Å^3
• 极化表面积: 53.73 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.55
• LOG S: -2.97
• 极化表面积: 55.95 Å^2
• 可自由旋转的化学键: 5